CID 472297

Qua-lys[(-co(ch2)2co-)]-phe-phe-lys-(ahi)

Structural Information

Molecular Formula
C53H60N8O8
SMILES
C1CCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C2=NC3=CC=CC=C3C=C2)CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](CC7=CC=CC=C67)O
InChI
InChI=1S/C53H60N8O8/c62-45-33-37-20-7-9-21-38(37)48(45)61-51(67)41-24-12-14-30-55-47(64)28-27-46(63)54-29-13-11-23-40(57-50(66)42-26-25-36-19-8-10-22-39(36)56-42)49(65)59-44(32-35-17-5-2-6-18-35)53(69)60-43(52(68)58-41)31-34-15-3-1-4-16-34/h1-10,15-22,25-26,40-41,43-45,48,62H,11-14,23-24,27-33H2,(H,54,63)(H,55,64)(H,57,66)(H,58,68)(H,59,65)(H,60,69)(H,61,67)/t40-,41-,43-,44-,45+,48-/m0/s1
InChIKey
KJINQZVLGKYACV-IGUKAFEYSA-N
Compound name
N-[(2S,5S,8S,23S)-2,5-dibenzyl-8-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,6,14,17,24-pentaoxo-1,4,7,13,18-pentazacyclotetracos-23-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.4534 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.46068 275.7
[M+Na]+ 959.44262 282.4
[M-H]- 935.44612 267.4
[M+NH4]+ 954.48722 274.8
[M+K]+ 975.41656 264.8
[M+H-H2O]+ 919.45066 241.1
[M+HCOO]- 981.45160 275.6
[M+CH3COO]- 995.46725 278.2
[M+Na-2H]- 957.42807 280.3
[M]+ 936.45285 296.0
[M]- 936.45395 296.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.